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MMsINC code: MMs01559319

Type: Tautomer
Formula: C₂₂H₂₃NO₂

SMILES:

O=C1CC(C\C(=N/CCc2ccccc2)\C1C(=O)C)c1ccccc1

InChI:

InChI=1/C22H23NO2/c1-16(24)22-20(23-13-12-17-8-4-2-5-9-17)14-19(15-21(22)25)18-10-6-3-7-11-18/h2-11,19,22H,12-15H2,1H3/b23-20+/t19-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1521 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -3.88918	SlogP: 4.02197	Reactive groups: 0

Topological Properties
Globularity: 0.0971177	Sterimol/B1: 2.20788	Sterimol/B2: 3.39915	Sterimol/B3: 4.00665
Sterimol/B4: 12.1696	Sterimol/L: 13.955

Surface and Volume Properties
Accessible surface: 621.037	Positive charged surface: 367.776	Negative charged surface: 253.262	Volume: 341.625
Hydrophobic surface: 555.275	Hydrophilic surface: 65.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01559318
ENAMINE-ZINC04864728